[gmx-developers] Add vdw-repulsive-lambdas and vdw-attractive-lambdas in free energy calculation
duyu at sioc.ac.cn
Thu Mar 26 12:09:28 CET 2020
Thanks for your reply.
I will try to ...
发件人:"Berk Hess" <hess at kth.se>
发送时间:2020-03-26 18:25:27 (星期四)
收件人: gmx-developers at gromacs.org
主题: Re: [gmx-developers] Add vdw-repulsive-lambdas and vdw-attractive-lambdas in free energy calculation
We do not have this functionality. If you really want it, you could code it yourself.
On 2020-03-26 09:35, Du, Yu wrote:
Before filing my first issue in the brand new GROMACS site on GitLab, I would like to ask for some advice in the dev mail list first.
It will be appreciated if GROMACS have more control on van der Waals decouping in free energy calculation, i.e. adding vdw-repulsive-lambdas and vdw-attractive-lambdas options.
I notice that OpenMM can fulfill this function in Michael R. Shirts's paper (https://doi.org/10.1021/ct501047e).
Is it possible to realize it in GROMACS?
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